I am currently one of the lead developers of the Pulsar Computational Chemistry Framework which is a software project designed to impart an "app-store" like environment to computational chemistry. Pulsar has facilitated my past research and will be a key component in my future research interests. Aside from its research applications, it is my opinion that Pulsar can be a valuable teaching tool for physical chemistry and computational chemistry courses. This is because Pulsar provides a user-friendly interface to existing computational chemistry methods. Homework and lab assignments can have students tweak methods, like Hartree-Fock and density functional theory, in real time to explore how the changes affect energies, orbitals, molecular geometries, etc. This same interface can also be used to drive research quality computations allowing the student to gain theoretical insight for an accompanying experiment, in a familiar computing environment.<br/><br/>The majority of my past research has focused on fragment based methods, which are a series of computational chemistry methods that aim to extend the applicability and accuracy of existing quantum chemistry methods to comparatively large systems. My proposed research project will utilize fragment based methods to study molecular magnets, molecules which individually posses intrinsic magnetic moments. Consequentially, there is great interest in using these molecules in a variety of roles including quantum computing, electronic data storage (<i>i.e. </i>hard drives), and molecular machines. The ability to adsorb a molecular magnet on a surface, without it loosing its magnetic moment, is a prerequisite for most applications and at the moment a challenging experimental task. In my research proposal, I have devised a series of research projects, of varying difficulties, that over a five year period will allow my group to simulate and better understand the interactions occurring between the molecular magnet and the surface. With such knowledge I expect to aid experimental researchers in designing chemical systems in which the molecular magnet's magnetization persists.

Leveraging a computational chemistry app-store for both teaching and researching chemistry

254th National Meeting (2017)

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